N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride

C20H23ClN2O4S — CID 119653832

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.Cl
InChIInChI=1S/C20H22N2O4S.ClH/c1-20(2,11-21)12-22(3)19(24)13-8-9-15-17(10-13)27(25,26)16-7-5-4-6-14(16)18(15)23;/h4-10H,11-12,21H2,1-3H3;1H
InChIKeyWKYPOAYVJJAQCJ-UHFFFAOYSA-N
MW422.93 g/mol
LogP2.54
Rot. Bonds4

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride (PubChem CID 119653832) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride
PubChem CID119653832
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.Cl
InChIInChI=1S/C20H22N2O4S.ClH/c1-20(2,11-21)12-22(3)19(24)13-8-9-15-17(10-13)27(25,26)16-7-5-4-6-14(16)18(15)23;/h4-10H,11-12,21H2,1-3H3;1H
InChIKeyWKYPOAYVJJAQCJ-UHFFFAOYSA-N
XLogP2.54
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride with MolForge

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Related Compounds

methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate
CID 51115538
3-N-(3-amino-2,2-dimethylpropyl)-1-N,1-N,3-N-trimethylbenzene-1,3-dicarboxamide;hydrochloride
CID 119657069
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 119655124
N-methyl-9,10,10-trioxo-N-piperidin-4-ylthioxanthene-3-carboxamide;hydrochloride
CID 119442179
N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide
CID 4626397
4-N-(3-amino-2,2-dimethylpropyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 119656143
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
N-(3-amino-2,2-dimethylpropyl)-2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119656047
1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 119654649
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-(sulfamoylmethyl)benzamide;hydrochloride
CID 119652729
N-(3-amino-2,2-dimethylpropyl)-N-methylpyridine-4-carboxamide;dihydrochloride
CID 119653576
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride (CID 119653832) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride is CN(CC(C)(C)CN)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride?
The InChIKey is WKYPOAYVJJAQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S.ClH/c1-20(2,11-21)12-22(3)19(24)13-8-9-15-17(10-13)27(25,26)16-7-5-4-6-14(16)18(15)23;/h4-10H,11-12,21H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride has a molecular weight of 422.93 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride is sourced from PubChem (CID 119653832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).